Synthesis, crystal structure at 219 K and Hirshfeld surface analyses of 1,4,6-tri-methyl-quinoxaline-2,3(1
| Autor: | Ayman, Zouitini, Md Serajul Haque, Faizi, Younes, Ouzidan, Fouad, Ouazzani Chahdi, Jérôme, Marrot, Damien, Prim, Necmi, Dege, Ashraf, Mashrai |
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| Rok vydání: | 2020 |
| Předmět: | |
| Zdroj: | Acta Crystallographica Section E: Crystallographic Communications |
| ISSN: | 2056-9890 |
| Popis: | The asymmetric unit of the title compound, C11H12N2O2·H2O, contains a disordered molecule of 1,4,6-trimethyl-1,4-dihydro-quinoxaline-2,3-dione and a solvent water molecule. In the crystal, molecules are linked by O—H⋯O and C—H⋯O hydrogen bonds into layers lying parallel to (10). The Hirshfeld surface analysis is carried out. The asymmetric unit of the title compound, C11H12N2O2·H2O, contains a molecule of 1,4,6-trimethyl-1,4-dihydroquinoxaline-2,3-dione and a solvent water molecule. Four atoms of the benzene ring are disordered over two sets of sites in a 0.706 (7):0.294 (7) ratio while the N-bound methyl groups are rotationally disordered with occupancy ratios of 0.78 (4):0.22 (4) and 0.76 (5):0.24 (5). In the crystal, molecules are linked by O—H⋯O and C—H⋯O hydrogen bonds into layers lying parallel to (10). The Hirshfeld surface analysis indicates that the most important contributions to the packing arrangement are due to H⋯H (51.3%) and O⋯H/H⋯O (28.6%) interactions. The molecular structure calculated by density functional theory is compared with the experimentally determined molecular structure, and the HOMO–LUMO energy gap has been calculated. |
| Databáze: | OpenAIRE |
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